1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol

C7H12BrN5O3 — CID 14621564

IUPAC1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1ncn(CC(O)CNCCBr)n1
InChIInChI=1S/C7H12BrN5O3/c8-1-2-9-3-6(14)4-12-5-10-7(11-12)13(15)16/h5-6,9,14H,1-4H2
InChIKeyHWHQSKOIEIIWBF-UHFFFAOYSA-N
MW294.11 g/mol
LogP-0.47
Rot. Bonds7

About 1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol

1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 14621564) has the molecular formula C7H12BrN5O3 and a molecular weight of 294.11 g/mol. Its IUPAC name is 1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
PubChem CID14621564
Molecular FormulaC7H12BrN5O3
Molecular Weight294.11 g/mol
Exact Mass293.01
IUPAC Name1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1ncn(CC(O)CNCCBr)n1
InChIInChI=1S/C7H12BrN5O3/c8-1-2-9-3-6(14)4-12-5-10-7(11-12)13(15)16/h5-6,9,14H,1-4H2
InChIKeyHWHQSKOIEIIWBF-UHFFFAOYSA-N
XLogP-0.47
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.11
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol (CID 14621564) is 1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol is O=[N+]([O-])c1ncn(CC(O)CNCCBr)n1.
What is the InChIKey of 1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is HWHQSKOIEIIWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN5O3/c8-1-2-9-3-6(14)4-12-5-10-7(11-12)13(15)16/h5-6,9,14H,1-4H2.
What are the key properties of 1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 294.11 g/mol, XLogP of -0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 14621564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).